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(Rac) -BIO8898

CAT: 0804-HY-122663-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-122663-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(Rac) -BIO8898 is a CD40-CD154 co-stimulatory interaction inhibitor. (Rac) -BIO8898 inhibits CD154 binding to CD40-Ig with an IC50 of 25 μM[1].
CAS Number
402564-79-8
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
TNF Receptor
Type
Reference compound
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/rac-bio8898.html
Purity
98.03
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(O)C(NC(C1=NC(C(N2C(CN3CCCC3)CCC2)=O)=CC(C4=CC(C(NCC5=CC(C6=CC=CC=C6)=CC=C5)=O)=NC(C(N7C(CN8CCCC8)CCC7)=O)=C4)=C1)=O)C9CCCCC9
Molecular Formula
C53H64N8O6
Molecular Weight
909.13
Precautions
H302, H315, H319, H335
References & Citations
[1]Laura F Silvian, et al. Small molecule inhibition of the TNF family cytokine CD40 ligand through a subunit fracture mechanism. ACS Chem Biol. 2011 Jun 17;6 (6) :636-47.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(Rac)-BIO8898
CAS Number402564-79-8
PubChem CID58799448
IUPAC Name2-cyclohexyl-2-[[4-[2-[(3-phenylphenyl)methylcarbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid
Molecular FormulaC53H64N8O6
Molecular Weight909.1
XLogP5.2
Topological Polar Surface Area168
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count67
Formal Charge0
Complexity1680
SMILES
C1CCC(CC1)C(C(=O)O)NC(=O)C2=NC(=CC(=C2)C3=CC(=NC(=C3)C(=O)N4CCCC4CN5CCCC5)C(=O)NCC6=CC(=CC=C6)C7=CC=CC=C7)C(=O)N8CCCC8CN9CCCC9
InChI
InChI=1S/C53H64N8O6/c62-49(54-33-36-14-11-19-39(28-36)37-15-3-1-4-16-37)44-29-40(31-46(55-44)51(64)60-26-12-20-42(60)34-58-22-7-8-23-58)41-30-45(50(63)57-48(53(66)67)38-17-5-2-6-18-38)56-47(32-41)52(65)61-27-13-21-43(61)35-59-24-9-10-25-59/h1,3-4,11,14-16,19,28-32,38,42-43,48H,2,5-10,12-13,17-18,20-27,33-35H2,(H,54,62)(H,57,63)(H,66,67)
InChIKey
WJYLSDLKLWXYML-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (Rac)-BIO8898
CAS: 402564-79-8
CID: 58799448
Formula: C53H64N8O6
MW: 909.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight909.1
XLogP35.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass908.49488179
Monoisotopic Mass908.49488179
Topological Polar Surface Area168 Ų
Heavy Atom Count67
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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